2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid

C12H20O4S — CID 117169258

IUPAC2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCCSC2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(6-9-3-2-4-17-8-9)15-7-10(16-12)5-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyJFRWPJJFLMFNFW-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.13
Rot. Bonds4

About 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid

2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117169258) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117169258
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCCSC2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(6-9-3-2-4-17-8-9)15-7-10(16-12)5-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyJFRWPJJFLMFNFW-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1,4-dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 130731604
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid
CID 22661465
Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
2-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168472
Methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168473
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
Methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168475
2-[2-Methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168572
Methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168573
2-[2-[(1,1-Dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168666

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid (CID 117169258) is 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid is CC1(CC2CCCSC2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is JFRWPJJFLMFNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(6-9-3-2-4-17-8-9)15-7-10(16-12)5-11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 260.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117169258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).